PC-Compounds ::= { { id { id cid 604519 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14 }, aid2 { 6, 7, 13, 29, 30, 5, 6, 13, 7, 8, 13, 9, 15, 16, 10, 12, 11, 17, 18, 10, 19, 20, 21, 22, 14, 23, 24, 14, 25, 26, 27, 28 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 64783, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 70619, 10, -4 }, { 64783, 10, -4 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 70157, 10, -4 }, { 62272, 10, -4 }, { 33107, 10, -4 }, { 25124, 10, -4 }, { 75228, 10, -4 }, { 75228, 10, -4 }, { 62272, 10, -4 }, { 70157, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 5203, 10, -3 }, { 41291, 10, -4 } }, y { { -16377, 10, -4 }, { 13623, 10, -4 }, { -1377, 10, -4 }, { -1377, 10, -4 }, { 1671, 10, -4 }, { -11377, 10, -4 }, { -11377, 10, -4 }, { 397, 10, -3 }, { -6377, 10, -4 }, { -14424, 10, -4 }, { -1169, 10, -4 }, { -16723, 10, -4 }, { 3623, 10, -4 }, { -11585, 10, -4 }, { 4763, 10, -4 }, { 734, 10, -3 }, { 8668, 10, -4 }, { 876, 10, -3 }, { -10524, 10, -4 }, { -2229, 10, -4 }, { -20093, 10, -4 }, { -17516, 10, -4 }, { 4668, 10, -4 }, { -2229, 10, -4 }, { -21514, 10, -4 }, { -21421, 10, -4 }, { -10524, 10, -4 }, { -17422, 10, -4 }, { 16723, 10, -4 }, { 16723, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4 }, aid2 { 6, 7, 6, 13, 7, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 216, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07300000000000000000000000000000001800000003C40 00000000000058B18000001C00100000000C08811E0000C092481000A003046044008280202100 20009820304498082062C0D0D1842408608000C8C8071080C00E00000000000000000000000000 040000000001000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-am ine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-ylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)1 2/h1-7H2,(H2,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YLUSMKAJIQOXPV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 21, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "188.131348519" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H16N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "188.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=C(C1)C(=C3CCCC3=N2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=C(C1)C(=C3CCCC3=N2)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 389, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "188.131348519" } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }